Felix Diewald

• This work describes the development of a continuum phase field model that can describe static as well as dynamic wetting scenarios on the nano- and microscale. The model reaches this goal by a direct integration of an equation of state as well as a direct integration of the dissipative properties of a specific fluid, which are both obtained from molecular simulations. The presented approach leads to good agreement between the predictions of the phase field model and the physical properties of the regarded fluid. The implementation of the model employs a mixed finite element formulation, a newly developed semi-implicit time integration scheme, as well as the concept of hyper-dual numbers. This ensures a straightforward and robust exchangeability of the constitutive equation for the regarded fluid. The presented simulations show good agreement between the results of the present phase field model and results from molecular dynamics simulations. Furthermore, the results show that the model enables the investigation of wetting scenarios on the microscale. The continuum phase field model of this work bridges the gap between the molecular models on the nanoscale and the phenomenologically motivated continuum models on the macroscale.